Allen-Tildesley / dataLinks
Data files which may be used to test examples accompanying the book "Computer Simulation of Liquids" by Michael P. Allen and Dominic J. Tildesley (2nd edition, Oxford University Press, 2017). Use the "Clone or download" button, or follow the "...releases" link below.
☆15Updated 8 years ago
Alternatives and similar repositories for data
Users that are interested in data are comparing it to the libraries listed below
Sorting:
- ☆45Updated 5 years ago
- Running a molecular simulation with the polarizable force field in LAMMPS☆20Updated 3 years ago
- Code and examples to compute IR spectra from normal mode analysis☆15Updated 3 years ago
- Generate LAMMPS datafile of confined tribological systems for NEMD simulations. Structure: slab-OFM-alkane-OFM-slab☆11Updated 2 weeks ago
- Convert files from the ATB repository to LAMMPS format☆22Updated 4 months ago
- Encoding chemistry to interpret crystallographic data☆27Updated last week
- Personal functions for making Pyplot Python figures☆20Updated last year
- Python script for calculating vibrational density of states (DOS) from LAMMPS dump file☆19Updated last year
- High-throughput DFT of MOFs using ASE/VASP☆29Updated 2 years ago
- Convert PDB files to LAMMPS data and force field files.☆19Updated 8 years ago
- Code to compute Onsager transport coefficients from molecular dynamics simulations using mean-square displacements.☆29Updated 4 years ago
- ☆25Updated 2 years ago
- ☆30Updated 3 years ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆53Updated 3 years ago
- ☆16Updated 3 years ago
- SMolSAT.py: Soft-Matter Molecular Simulation Analysis Toolkit☆15Updated last year
- ☆40Updated 11 months ago
- ☆50Updated last week
- zeo++ fork of the LSMO☆21Updated 3 years ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆76Updated last week
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆45Updated last month
- For the conversion of crystal systems (as cifs) to LAMMPS inputs☆26Updated 4 years ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆28Updated last year
- This small repository provides functionality for calculating the charge transfer integrals between two molecules.☆33Updated 2 years ago
- LAMMPS plugin for AiiDA☆26Updated 2 weeks ago
- predicting charges on MOF atoms via a message passing MOFs☆24Updated 5 years ago
- Input script for Monte Carlo (GCMC) simulations☆20Updated last year
- Tracking citations of atomistic simulation engines☆26Updated last week
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆60Updated 3 months ago
- ☆20Updated 4 years ago